. 2020 Apr 8;21(7):2577. doi: 10.3390/ijms21072577

Table 1.

Distinct metabolites identified in serum samples.

No.	RT	Mass	Compound Name	VIP	Formula	Adducts	Δm	HMDB ID	Pathways	Content Level
1*	0.60	203.0532	Paraxanthine	2.77	C₇H₈N₄O₂	M+Na	0	HMDB0001860	CM [22]	C_M < C_D
2^a	11.39	972.7340	Galabiosylceramide (d18:1/24:1(15Z))	1.53	C₅₄H₁₀₁NO₁₃	M+H	−1.13	HMDB0004837	SphM [23]	C_M < C_D
3^a	11.40	846.6355	PC(22:2(13Z,16Z)/P-18:1(11Z))	2.62	C₄₈H₉₀NO₇P	M+Na	0.24	HMDB0008621	AM, LM, GlyM [24,25,26]	C_D < C_M
4^a	11.49	890.6626	PC(18:2(9Z,12Z)/24:1(15Z))	1.99	C₅₀H₉₄NO₈P	M+Na	1.24	HMDB0008158	AM, LM,GlyM [24,25,26]	C_D < C_M
5*	12.72	318.3010	Phytosphingosine	6.98	C₁₈H₃₉NO₃	M+H	0.63	HMDB0004610	SphM [25,27]	C_M<C_D
6*	14.94	302.3054	Sphinganine	2.95	C₁₈H₃₉NO₂	M+H	−1.65	HMDB0000269	SphM [25,27]	C_M<C_D
7^a	16.90	544.3398	LysoPC(18:1(9Z))	7.92	C₂₆H₅₂NO₇P	M+Na	3.49	HMDB0002815	GlyM [24,25]	C_D<C_M
8^a	18.04	303.2326	Retinyl ester	1.91	C₂₀H₃₀O₂	M+H	0.66	HMDB0003598	RM [28]	C_M<C_D
9^a	18.07	814.5580	PC(15:0/20:3(5Z,8Z,11Z))	1.09	C₄₃H₈₀NO₈P	M+FA-H	−2.21	HMDB0007947	AM, LM,GlyM [24,25,26]	C_D<C_M
10*	18.11	319.2276	19(S)-HETE	7.39	C₂₀H₃₂O₃	M-H	0.94	HMDB0011136	AM [29]	C_D<C_M
11^a	20.54	524.3709	PC(O-16:0/2:0)	18.53	C₂₆H₅₄NO₇P	M+H	−1.33	HMDB0062195	EM [30]	C_D<C_M
12^a	20.90	550.3883	PC(18:1(9Z)e/2:0)	2.10	C₂₈H₅₆NO₇P	M+H	1.82	HMDB0011148	AM, LM,GlyM [24,25,26]	C_D<C_M
13^a	21.15	510.3917	LysoPC(O-18:0/0:0)	1.76	C₂₆H₅₆NO₆P	M+H	−1.37	HMDB0011149	EM [31]	C_D<C_M
14*	22.81	303.2327	Arachidonic acid	7.16	C₂₀H₃₂O₂	M-H	0.99	HMDB0001043	AM [24]	C_D<C_M
15*	23.13	279.2325	Linoleic acid	1.40	C₁₈H₃₂O₂	M-H	0.36	HMDB0000673	LM [28]	C_M<C_D
16^a	24.68	806.5672	PC(14:1(9Z)/22:2(13Z,16Z))	1.87	C₄₄H₈₂NO₈P	M+Na	−0.50	HMDB0007921	AM, LM,GlyM [24,25,26]	C_D<C_M
17^a	26.33	786.6015	PC(18:2(9Z,12Z)/18:0)	5.38	C₄₄H₈₄NO₈P	M+H	0.25	HMDB0008135	AM, LM,GlyM [24,25,26]	C_M<C_D
18^a	27.41	703.5740	SM(d18:1/16:0)	6.72	C₃₉H₈₀N₂O₆P	M+H	−1.99	HMDB0010169	SphM [27]	C_M<C_D
19^a	27.54	782.5677	PC(14:0/20:1(11Z))	3.68	C₄₂H₈₂NO₈P	M+Na	0.13	HMDB0007879	AM, LM,GlyM [24,25,26]	C_D<C_M
20^a	27.67	826.5592	PC(14:0/22:4(7Z,10Z,13Z,16Z))	1.50	C₄₄H₈₀NO₈P	M+FA-H	−0.73	HMDB0007889	AM, LM,GlyM [24,25,26]	C_D<C_M
21^a	27.91	802.5610	PC(14:0/20:2(11Z,14Z))	2.76	C₄₂H₈₀NO₈P	M+FA-H	1.50	HMDB0007880	AM, LM,GlyM [24,25,26]	C_D<C_M

RT, Retention Time, min; Mass, Measured mass, Da; Δm, Relative Deviation, ppm; * Metabolites validated with standards; ^a Metabolites confirmed by MS/MS fragments; “D” represents drug intervention group (H-ocotillol group); “M” represents model group; “PC”: Phosphatidylcholine; “LysoPC”: Lysophosphatidylcholine; “HETE”: Hydroxyeicosatetraenoic acid; SM: Sphingomyelin.